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CHEMBLOCK-ZINC01063504

 MMsINC code: MMs00512216
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1C
InChI:   InChI=1/C27H26N2O2/c1-3-31-20-14-12-19(13-15-20)26-25-23(22-10-6-7-11-24(22)28-25)16-17-29(26)27(30)21-9-5-4-8-18(21)2/h4-15,26,28H,3,16-17H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.43902  SlogP: 5.75839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180351  Sterimol/B1: 2.50548  Sterimol/B2: 2.51068  Sterimol/B3: 5.79483
  Sterimol/B4: 12.227  Sterimol/L: 16.103 
 
 Surface and Volume Properties
  Accessible surface: 699.561  Positive charged surface: 425.858  Negative charged surface: 268.023  Volume: 411.5
  Hydrophobic surface: 623.312  Hydrophilic surface: 76.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.